N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride

C25H30ClF3N4O3 — CID 126744985

About N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride

N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride (PubChem CID 126744985) has the molecular formula C25H30ClF3N4O3 and a molecular weight of 526.99 g/mol. Its IUPAC name is N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride
• PubChem CID: 126744985
• Molecular Formula: C25H30ClF3N4O3
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.20
• IUPAC Name: N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride
• SMILES: CC(=O)Nc1cccc(CCN2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cn2)C(=O)CO3)c1.Cl
• InChI: InChI=1S/C25H29F3N4O3.ClH/c1-18(33)30-21-4-2-3-19(13-21)7-10-31-11-8-24(9-12-31)17-32(23(34)16-35-24)15-22-6-5-20(14-29-22)25(26,27)28;/h2-6,13-14H,7-12,15-17H2,1H3,(H,30,33);1H
• InChIKey: NLMAOXHPHUYYOV-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride?

The IUPAC name of N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride (CID 126744985) is N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride.

What is the SMILES notation for N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride?

The canonical SMILES for N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1cccc(CCN2CCC3(CC2)CN(Cc2ccc(C(F)(F)F)cn2)C(=O)CO3)c1.Cl.

What is the InChIKey of N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride?

The InChIKey is NLMAOXHPHUYYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3.ClH/c1-18(33)30-21-4-2-3-19(13-21)7-10-31-11-8-24(9-12-31)17-32(23(34)16-35-24)15-22-6-5-20(14-29-22)25(26,27)28;/h2-6,13-14H,7-12,15-17H2,1H3,(H,30,33);1H.

What are the key properties of N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride?

N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride has a molecular weight of 526.99 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-oxo-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 126744985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).